2-[(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)methylidene]propanedinitrile

C19H19N5 — CID 722125

IUPAC2-[(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)methylidene]propanedinitrile
SMILESCc1nn(-c2ccccc2)c(N2CCCCC2)c1C=C(C#N)C#N
InChIInChI=1S/C19H19N5/c1-15-18(12-16(13-20)14-21)19(23-10-6-3-7-11-23)24(22-15)17-8-4-2-5-9-17/h2,4-5,8-9,12H,3,6-7,10-11H2,1H3
InChIKeyGWILRMQDWGFRPI-UHFFFAOYSA-N
MW317.40 g/mol
LogP3.60
Rot. Bonds3

About 2-[(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)methylidene]propanedinitrile

2-[(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)methylidene]propanedinitrile (PubChem CID 722125) has the molecular formula C19H19N5 and a molecular weight of 317.40 g/mol. Its IUPAC name is 2-[(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)methylidene]propanedinitrile
PubChem CID722125
Molecular FormulaC19H19N5
Molecular Weight317.40 g/mol
Exact Mass317.16
IUPAC Name2-[(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)methylidene]propanedinitrile
SMILESCc1nn(-c2ccccc2)c(N2CCCCC2)c1C=C(C#N)C#N
InChIInChI=1S/C19H19N5/c1-15-18(12-16(13-20)14-21)19(23-10-6-3-7-11-23)24(22-15)17-8-4-2-5-9-17/h2,4-5,8-9,12H,3,6-7,10-11H2,1H3
InChIKeyGWILRMQDWGFRPI-UHFFFAOYSA-N
XLogP3.60
TPSA68.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.40
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)methylidene]propanedinitrile?
The IUPAC name of 2-[(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)methylidene]propanedinitrile (CID 722125) is 2-[(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)methylidene]propanedinitrile?
The canonical SMILES for 2-[(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)methylidene]propanedinitrile is Cc1nn(-c2ccccc2)c(N2CCCCC2)c1C=C(C#N)C#N.
What is the InChIKey of 2-[(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)methylidene]propanedinitrile?
The InChIKey is GWILRMQDWGFRPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5/c1-15-18(12-16(13-20)14-21)19(23-10-6-3-7-11-23)24(22-15)17-8-4-2-5-9-17/h2,4-5,8-9,12H,3,6-7,10-11H2,1H3.
What are the key properties of 2-[(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)methylidene]propanedinitrile?
2-[(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)methylidene]propanedinitrile has a molecular weight of 317.40 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)methylidene]propanedinitrile is sourced from PubChem (CID 722125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).